null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:35:59 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.ins Phases from ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.phi Native data from ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.hkl Listing output to ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.lst Phases output to ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.phs Poly-Ala trace output to ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 32 2 1 Allowed origin shift code: 10 6577 Reflections read from file ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.phi 6577 Reflections read from file ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.hkl 6577 Unique data, highest resolution = 1.940 Angstroms Anisotropic scaling: intensities multiplied by 0.000045h^2 +0.000045k^2 +0.000014l^2 +0.000000kl +0.000000hl +0.000045hk 39 Reflections with d > 2.140 and 0 in range 2.140 > d > 1.940 added Density sharpening factor set to 0.84 Fourier grid = 128 x 128 x 20 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.660 = 0.278, Contrast = 0.138, Connect. = 0.631 for dens.mod. cycle 1 = 0.294, Contrast = 0.319, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.486, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.532, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.571, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 458 peaks > 0.5 sigma used to seed fragment search Space for about 97 unique residues taking solvent into account 101 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 30.125 2.024 0.954 0.880 1.000 0.875 CA 1.380 B: 16 28.911 1.998 0.964 0.904 1.000 1.000 CA 1.355 16 residues pruned to eliminate duplicates C: 17 31.181 2.005 1.106 0.841 1.000 0.812 CB 1.376 17 residues pruned to eliminate duplicates D: 16 25.594 2.028 0.697 0.904 1.000 0.867 CA 1.368 16 residues pruned to eliminate duplicates E: 18 30.135 2.030 0.925 0.919 1.000 0.706 CB 1.318 F: 18 29.137 2.113 0.782 0.869 1.000 0.471 CB 1.371 18 residues pruned to eliminate duplicates G: 17 24.862 1.798 0.952 0.933 0.938 0.562 CA 1.318 H: 16 30.860 2.074 0.930 0.898 1.000 0.867 CA 1.423 17 residues pruned to eliminate duplicates I: 18 28.225 2.018 0.719 0.929 1.000 0.882 CA 1.381 18 residues pruned to eliminate duplicates J: 17 25.999 1.783 0.932 0.897 1.000 0.750 CA 1.351 16 residues pruned to eliminate duplicates K: 17 25.185 2.009 0.663 0.940 1.000 0.812 CA 1.308 17 residues pruned to eliminate duplicates L: 17 27.100 2.002 0.794 0.940 0.938 0.688 CB 1.397 17 residues pruned to eliminate duplicates M: 16 23.965 2.108 0.679 0.899 0.933 0.533 CB 1.339 16 residues pruned to eliminate duplicates N: 16 30.913 2.077 1.043 0.907 1.000 0.867 CA 1.337 16 residues pruned to eliminate duplicates O: 16 22.964 2.046 0.567 0.916 1.000 0.867 CB 1.306 16 residues pruned to eliminate duplicates P: 16 26.235 2.019 0.693 0.930 1.000 0.800 CA 1.385 16 residues pruned to eliminate duplicates Q: 18 31.259 2.037 0.810 0.918 1.000 0.647 CB 1.450 18 residues pruned to eliminate duplicates R: 16 29.556 1.888 0.968 0.924 1.000 0.600 CA 1.442 18 residues pruned to eliminate duplicates S: 16 29.060 1.887 0.901 0.943 1.000 0.733 CB 1.449 16 residues pruned to eliminate duplicates T: 17 26.069 1.810 0.827 0.950 1.000 1.000 CA 1.358 17 residues pruned to eliminate duplicates U: 9 10.130 1.679 0.529 0.858 1.000 0.625 CA 1.027 V: 18 23.048 2.037 0.456 0.837 1.000 0.765 CA 1.410 18 residues pruned to eliminate duplicates W: 17 26.840 2.021 0.650 0.916 1.000 0.938 CA 1.420 17 residues pruned to eliminate duplicates X: 18 24.772 2.018 0.617 0.837 1.000 0.706 CB 1.377 18 residues pruned to eliminate duplicates Y: 16 26.078 1.877 0.753 0.940 1.000 0.733 CA 1.422 15 residues pruned to eliminate duplicates Z: 17 25.899 2.037 0.864 0.881 1.000 0.750 CB 1.235 17 residues pruned to eliminate duplicates Z: 16 41.602 2.124 1.322 0.923 1.000 0.867 CB 1.531 16 residues pruned to eliminate duplicates Z: 6 9.581 1.848 0.499 0.875 1.000 0.400 CB 1.125 6 residues pruned to eliminate duplicates Z: 17 28.647 1.819 0.980 0.920 1.000 0.688 CB 1.400 17 residues pruned to eliminate duplicates Z: 7 6.998 1.857 0.221 0.881 0.833 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 18 26.058 1.846 0.973 0.852 0.941 0.647 CA 1.364 18 residues pruned to eliminate duplicates Z: 17 31.267 2.087 0.878 0.936 1.000 0.562 CB 1.389 17 residues pruned to eliminate duplicates Z: 17 30.082 2.117 0.886 0.936 1.000 0.562 CB 1.312 17 residues pruned to eliminate duplicates Z: 17 28.020 1.819 0.945 0.904 1.000 0.688 CA 1.411 17 residues pruned to eliminate duplicates Z: 16 33.016 2.019 1.219 0.921 0.933 0.333 CB 1.435 16 residues pruned to eliminate duplicates Z: 16 27.756 2.093 0.769 0.895 1.000 0.867 CA 1.387 16 residues pruned to eliminate duplicates Z: 17 31.568 1.944 0.987 0.929 1.000 0.500 CB 1.430 17 residues pruned to eliminate duplicates Z: 17 22.956 1.818 0.947 0.918 0.875 0.688 CB 1.307 17 residues pruned to eliminate duplicates Z: 8 8.274 1.775 0.316 0.806 1.000 0.714 CA 1.025 8 residues pruned to eliminate duplicates Z: 16 21.924 1.830 0.901 0.917 0.867 0.733 CA 1.325 16 residues pruned to eliminate duplicates Z: 24 31.103 2.013 1.041 0.711 0.957 0.652 CB 1.363 19 residues pruned to eliminate duplicates Z: 35 30.633 1.933 0.939 0.597 0.941 0.529 CB 1.358 23 residues pruned to eliminate duplicates Z: 60 39.553 1.914 0.828 0.636 0.932 0.746 CB 1.390 63 residues pruned to eliminate duplicates Z: 17 29.386 1.802 0.985 0.928 1.000 0.750 CB 1.438 17 residues pruned to eliminate duplicates 6 1.892 1.326 0.365 0.383 0.600 0.600 CB 0.882 ? Z: 46 25.847 1.804 0.708 0.573 0.911 0.578 CA 1.280 46 residues pruned to eliminate duplicates Z: 17 29.831 2.022 0.988 0.919 1.000 0.750 CB 1.308 17 residues pruned to eliminate duplicates Z: 48 41.646 1.946 0.908 0.700 0.957 0.723 CA 1.424 48 residues pruned to eliminate duplicates Z: 17 25.989 1.811 0.916 0.917 0.938 0.562 CB 1.410 17 residues pruned to eliminate duplicates Z: 17 29.410 1.804 1.016 0.944 1.000 0.875 CB 1.400 17 residues pruned to eliminate duplicates Z: 7 5.322 1.590 0.416 0.626 1.000 0.500 CB 0.857 7 residues pruned to eliminate duplicates Z: 17 29.509 2.050 0.848 0.927 1.000 0.812 CB 1.365 17 residues pruned to eliminate duplicates Z: 17 21.238 1.845 0.688 0.868 0.938 0.750 CA 1.330 17 residues pruned to eliminate duplicates Z: 16 20.971 1.834 0.719 0.881 0.933 0.533 CB 1.333 16 residues pruned to eliminate duplicates Z: 19 24.353 1.901 0.844 0.735 1.000 0.722 CA 1.325 19 residues pruned to eliminate duplicates Z: 36 29.079 1.858 0.927 0.598 0.943 0.571 CA 1.326 36 residues pruned to eliminate duplicates Z: 8 10.250 1.882 0.319 0.885 1.000 1.000 CB 1.127 8 residues pruned to eliminate duplicates Z: 15 38.158 2.069 1.356 0.947 1.000 0.429 CA 1.445 15 residues pruned to eliminate duplicates Z: 17 23.049 1.956 0.944 0.865 0.875 0.625 CA 1.269 17 residues pruned to eliminate duplicates Z: 8 3.751 1.517 0.329 0.241 0.857 0.286 CB 1.106 7 residues pruned to eliminate duplicates Z: 8 3.442 1.209 0.188 0.586 1.000 0.714 CB 0.835 Z: 8 9.033 1.760 0.747 0.453 0.857 0.571 CA 1.358 9 residues pruned to eliminate duplicates Z: 17 29.763 1.971 1.110 0.831 1.000 0.562 CB 1.344 17 residues pruned to eliminate duplicates Z: 15 23.069 1.928 0.697 0.908 1.000 0.643 CA 1.338 15 residues pruned to eliminate duplicates Z: 15 29.229 1.945 1.147 0.900 1.000 0.429 CA 1.337 15 residues pruned to eliminate duplicates Z: 34 30.512 1.908 0.778 0.671 0.970 0.758 CA 1.379 34 residues pruned to eliminate duplicates Z: 6 10.456 1.464 1.119 0.862 1.000 1.000 CB 1.106 6 residues pruned to eliminate duplicates Z: 7 6.713 1.515 0.452 0.830 1.000 0.667 CB 0.937 7 residues pruned to eliminate duplicates Z: 62 42.342 1.902 0.888 0.646 0.934 0.639 CA 1.409 62 residues pruned to eliminate duplicates Z: 8 3.538 1.570 0.341 0.214 0.714 0.429 CA 1.245 73 residues left after pruning, divided into chains as follows: A: 17 B: 56 CC for partial structure against native data = 45.51 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.399, Connect. = 0.764 for dens.mod. cycle 1 = 0.300, Contrast = 0.444, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.530, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.535, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.549, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 443 peaks > 0.5 sigma used to seed fragment search Space for about 97 unique residues taking solvent into account 95 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 33.968 2.221 0.919 0.847 0.941 0.765 CB 1.524 B: 16 34.661 2.285 0.755 0.930 1.000 1.000 CA 1.561 17 residues pruned to eliminate duplicates C: 17 29.253 2.180 0.602 0.817 1.000 0.875 CA 1.590 17 residues pruned to eliminate duplicates D: 16 43.056 2.330 0.976 0.917 1.000 1.000 CA 1.704 17 residues pruned to eliminate duplicates E: 18 30.956 2.166 0.803 0.891 0.882 0.647 CB 1.566 F: 17 39.336 2.199 0.971 0.911 1.000 0.812 CB 1.608 17 residues pruned to eliminate duplicates G: 18 29.665 2.184 0.583 0.896 0.941 0.706 CA 1.583 18 residues pruned to eliminate duplicates H: 19 29.538 2.102 0.591 0.898 1.000 0.833 CA 1.489 18 residues pruned to eliminate duplicates I: 17 29.166 1.975 0.921 0.892 0.938 0.812 CA 1.473 J: 18 37.809 2.171 1.019 0.834 0.941 0.529 CB 1.666 17 residues pruned to eliminate duplicates K: 17 39.736 2.222 0.967 0.929 1.000 0.750 CB 1.590 19 residues pruned to eliminate duplicates L: 17 25.304 2.170 0.339 0.865 1.000 0.938 CA 1.594 17 residues pruned to eliminate duplicates M: 58 53.349 2.097 0.785 0.701 0.965 0.807 CA 1.630 33 residues pruned to eliminate duplicates N: 17 27.354 2.178 0.573 0.901 0.875 0.688 CA 1.628 17 residues pruned to eliminate duplicates O: 7 11.031 2.019 0.073 0.900 1.000 0.667 CB 1.485 7 residues pruned to eliminate duplicates P: 18 31.645 2.132 0.678 0.930 0.941 0.765 CA 1.595 17 residues pruned to eliminate duplicates Q: 17 37.428 2.195 0.774 0.916 1.000 0.812 CA 1.698 17 residues pruned to eliminate duplicates R: 16 28.119 1.983 0.812 0.873 0.933 0.733 CB 1.577 16 residues pruned to eliminate duplicates S: 15 45.409 2.313 1.179 0.928 1.000 0.643 CA 1.687 15 residues pruned to eliminate duplicates T: 9 7.905 1.809 0.438 0.774 0.750 0.625 CB 1.124 9 residues pruned to eliminate duplicates U: 9 15.543 2.110 0.378 0.890 0.875 0.875 CA 1.554 9 residues pruned to eliminate duplicates V: 19 41.296 2.122 1.057 0.936 0.944 0.667 CB 1.644 19 residues pruned to eliminate duplicates W: 17 26.192 1.923 0.723 0.952 0.875 0.750 CA 1.555 17 residues pruned to eliminate duplicates X: 16 29.076 2.024 0.664 0.952 1.000 0.867 CA 1.535 16 residues pruned to eliminate duplicates Y: 17 32.275 2.175 0.750 0.903 1.000 0.875 CA 1.511 17 residues pruned to eliminate duplicates Z: 16 36.228 2.256 0.835 0.919 0.933 0.400 CB 1.706 16 residues pruned to eliminate duplicates Z: 16 52.170 2.344 1.279 0.930 1.000 0.733 CA 1.763 16 residues pruned to eliminate duplicates Z: 8 12.489 1.932 0.437 0.817 1.000 0.714 CA 1.291 8 residues pruned to eliminate duplicates Z: 17 22.898 1.892 0.534 0.939 1.000 1.000 CA 1.371 17 residues pruned to eliminate duplicates Z: 17 33.580 2.184 0.790 0.932 0.938 0.750 CA 1.599 17 residues pruned to eliminate duplicates Z: 17 30.705 1.899 0.891 0.920 1.000 0.750 CA 1.505 17 residues pruned to eliminate duplicates Z: 9 13.352 1.775 0.509 0.904 1.000 0.625 CA 1.256 9 residues pruned to eliminate duplicates Z: 19 34.457 2.097 0.761 0.908 1.000 0.833 CA 1.562 19 residues pruned to eliminate duplicates Z: 16 27.265 2.045 0.629 0.941 0.933 0.800 CA 1.572 16 residues pruned to eliminate duplicates Z: 16 49.958 2.308 1.263 0.915 1.000 0.400 CA 1.745 16 residues pruned to eliminate duplicates Z: 8 9.004 1.953 0.014 0.838 1.000 0.714 CA 1.284 8 residues pruned to eliminate duplicates Z: 16 33.517 2.242 1.013 0.892 0.800 0.333 CB 1.721 16 residues pruned to eliminate duplicates Z: 15 35.584 2.255 0.898 0.909 0.929 0.429 CB 1.699 15 residues pruned to eliminate duplicates Z: 17 44.176 2.183 1.257 0.929 1.000 0.375 CB 1.569 17 residues pruned to eliminate duplicates Z: 19 23.737 2.006 0.569 0.853 0.944 0.667 CA 1.391 19 residues pruned to eliminate duplicates Z: 16 37.991 2.202 1.091 0.924 0.933 0.333 CA 1.604 16 residues pruned to eliminate duplicates Z: 16 28.198 1.942 0.902 0.885 0.933 0.267 CB 1.526 16 residues pruned to eliminate duplicates Z: 17 27.807 2.136 0.539 0.912 1.000 0.938 CA 1.498 17 residues pruned to eliminate duplicates Z: 14 29.544 2.076 0.698 0.941 1.000 0.923 CA 1.614 14 residues pruned to eliminate duplicates Z: 10 6.828 1.431 0.506 0.638 0.889 0.444 N 1.044 10 residues pruned to eliminate duplicates Z: 18 28.469 1.822 0.837 0.925 1.000 0.882 CA 1.448 18 residues pruned to eliminate duplicates Z: 17 45.469 2.191 1.309 0.931 1.000 0.500 CB 1.570 17 residues pruned to eliminate duplicates Z: 8 12.628 1.924 0.298 0.863 1.000 0.857 CA 1.403 8 residues pruned to eliminate duplicates Z: 7 6.669 1.401 0.571 0.894 1.000 1.000 N 0.887 7 residues pruned to eliminate duplicates Z: 58 52.193 2.080 0.837 0.686 0.947 0.684 CB 1.611 58 residues pruned to eliminate duplicates Z: 16 26.926 1.970 0.719 0.899 1.000 0.600 CA 1.468 16 residues pruned to eliminate duplicates Z: 17 25.059 1.925 0.812 0.874 0.938 0.500 CB 1.393 17 residues pruned to eliminate duplicates Z: 8 12.529 1.597 0.887 0.781 1.000 0.429 CB 1.227 8 residues pruned to eliminate duplicates Z: 57 54.973 2.103 0.922 0.702 0.946 0.696 CB 1.598 58 residues pruned to eliminate duplicates Z: 17 26.959 1.967 0.805 0.905 0.812 0.438 CB 1.663 17 residues pruned to eliminate duplicates Z: 58 56.689 2.100 0.972 0.695 0.930 0.754 CB 1.631 57 residues pruned to eliminate duplicates Z: 35 41.742 2.118 0.884 0.668 1.000 0.676 CB 1.535 36 residues pruned to eliminate duplicates Z: 16 32.760 2.192 0.751 0.926 1.000 0.733 CA 1.546 16 residues pruned to eliminate duplicates Z: 58 51.671 2.086 0.784 0.706 0.947 0.807 CB 1.610 57 residues pruned to eliminate duplicates Z: 36 37.314 2.049 0.917 0.683 0.886 0.600 CB 1.532 36 residues pruned to eliminate duplicates Z: 13 9.369 1.761 0.527 0.534 0.750 0.667 CB 1.297 13 residues pruned to eliminate duplicates Z: 19 31.769 2.085 0.622 0.891 1.000 0.889 CA 1.592 19 residues pruned to eliminate duplicates Z: 12 20.104 1.811 0.758 0.878 1.000 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 20 29.171 1.950 0.910 0.748 1.000 0.842 CA 1.440 20 residues pruned to eliminate duplicates Z: 8 10.746 1.603 0.658 0.861 0.857 0.857 N 1.310 8 residues pruned to eliminate duplicates Z: 37 41.248 2.099 0.838 0.658 0.972 0.694 CB 1.583 37 residues pruned to eliminate duplicates Z: 9 10.400 1.807 0.454 0.804 1.000 0.875 CA 1.074 9 residues pruned to eliminate duplicates Z: 17 31.834 1.946 0.859 0.944 1.000 0.812 CA 1.524 16 residues pruned to eliminate duplicates Z: 17 29.930 1.912 0.751 0.938 1.000 0.625 CB 1.554 17 residues pruned to eliminate duplicates Z: 7 7.545 1.599 0.403 0.884 1.000 1.000 N 0.993 7 residues pruned to eliminate duplicates Z: 9 8.189 1.482 0.770 0.687 0.875 0.625 N 1.063 9 residues pruned to eliminate duplicates Z: 58 56.812 2.099 0.920 0.717 0.965 0.667 CB 1.591 58 residues pruned to eliminate duplicates Z: 36 33.117 2.009 0.711 0.680 0.943 0.686 CA 1.464 36 residues pruned to eliminate duplicates Z: 59 51.141 2.065 0.914 0.687 0.914 0.603 CB 1.567 59 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 32.389 2.226 0.591 0.827 1.000 0.889 CA 1.624 19 residues pruned to eliminate duplicates Z: 19 31.063 2.182 0.710 0.781 0.944 0.833 CA 1.621 17 residues pruned to eliminate duplicates Z: 18 28.106 2.158 0.575 0.813 0.941 0.471 CA 1.623 18 residues pruned to eliminate duplicates Z: 19 33.008 2.230 0.599 0.822 1.000 0.611 CB 1.651 20 residues pruned to eliminate duplicates Z: 18 31.643 2.140 0.719 0.913 0.941 0.706 CA 1.569 18 residues pruned to eliminate duplicates Z: 20 27.707 2.146 0.584 0.756 0.947 0.579 CB 1.572 20 residues pruned to eliminate duplicates Z: 18 27.594 2.134 0.677 0.753 0.941 0.471 CA 1.585 18 residues pruned to eliminate duplicates Z: 19 32.143 2.153 0.764 0.780 0.944 0.667 CB 1.650 19 residues pruned to eliminate duplicates Z: 18 35.804 2.217 0.704 0.818 1.000 0.471 CB 1.743 18 residues pruned to eliminate duplicates Z: 18 34.711 2.197 0.786 0.812 1.000 0.588 CA 1.636 18 residues pruned to eliminate duplicates Z: 20 32.747 2.139 0.803 0.791 0.947 0.526 CB 1.593 20 residues pruned to eliminate duplicates Z: 18 36.233 2.174 0.808 0.892 1.000 0.588 CA 1.606 19 residues pruned to eliminate duplicates Z: 17 41.064 2.269 0.885 0.930 1.000 0.750 CB 1.678 19 residues pruned to eliminate duplicates Z: 19 33.515 2.086 0.974 0.824 1.000 0.556 CB 1.448 19 residues pruned to eliminate duplicates Z: 16 43.998 2.283 1.023 0.931 1.000 0.600 CB 1.720 16 residues pruned to eliminate duplicates Z: 6 8.092 1.679 0.829 0.487 1.000 0.600 CA 1.194 6 residues pruned to eliminate duplicates Z: 58 52.968 2.097 0.804 0.694 0.965 0.807 CA 1.610 58 residues pruned to eliminate duplicates Z: 56 44.388 2.070 0.763 0.617 0.945 0.745 CB 1.554 56 residues pruned to eliminate duplicates Z: 58 54.424 2.097 0.788 0.698 1.000 0.702 CA 1.605 58 residues pruned to eliminate duplicates Z: 57 56.958 2.123 0.894 0.698 0.964 0.750 CA 1.639 57 residues pruned to eliminate duplicates Z: 58 52.461 2.094 0.807 0.680 0.982 0.754 CB 1.584 58 residues pruned to eliminate duplicates Z: 58 51.123 2.086 0.741 0.701 0.965 0.754 CA 1.609 58 residues pruned to eliminate duplicates Z: 57 55.466 2.122 0.818 0.696 0.982 0.786 CB 1.635 57 residues pruned to eliminate duplicates Z: 42 34.176 2.012 0.847 0.573 0.902 0.683 CB 1.483 42 residues pruned to eliminate duplicates Z: 57 56.229 2.120 0.917 0.689 0.964 0.661 CA 1.613 58 residues pruned to eliminate duplicates Z: 19 31.015 2.143 0.741 0.801 1.000 0.889 CA 1.506 19 residues pruned to eliminate duplicates Z: 58 50.686 2.099 0.719 0.700 0.965 0.789 CA 1.607 57 residues pruned to eliminate duplicates Z: 17 27.400 2.180 0.586 0.873 0.938 0.875 CA 1.539 17 residues pruned to eliminate duplicates Z: 58 51.038 2.089 0.762 0.700 0.947 0.789 CB 1.615 58 residues pruned to eliminate duplicates Z: 58 55.031 2.099 0.865 0.692 0.965 0.719 CA 1.619 58 residues pruned to eliminate duplicates Z: 55 44.975 2.091 0.788 0.623 0.944 0.741 CB 1.543 55 residues pruned to eliminate duplicates Z: 57 57.986 2.131 0.922 0.700 0.964 0.768 CB 1.635 58 residues pruned to eliminate duplicates Z: 17 36.451 2.257 0.922 0.847 0.938 0.750 CA 1.663 17 residues pruned to eliminate duplicates Z: 58 58.886 2.098 0.964 0.706 0.965 0.772 CB 1.626 58 residues pruned to eliminate duplicates Z: 17 41.281 2.225 1.023 0.898 1.000 0.750 CA 1.640 17 residues pruned to eliminate duplicates Z: 29 44.092 2.124 1.105 0.724 0.964 0.714 CB 1.580 29 residues pruned to eliminate duplicates Z: 58 51.695 2.090 0.860 0.694 0.930 0.649 CB 1.588 58 residues pruned to eliminate duplicates Z: 58 53.987 2.083 0.911 0.690 0.965 0.719 CB 1.564 58 residues pruned to eliminate duplicates Z: 59 50.540 2.070 0.844 0.690 0.931 0.690 CB 1.569 58 residues pruned to eliminate duplicates Z: 17 40.663 2.230 1.167 0.874 0.938 0.625 CB 1.633 17 residues pruned to eliminate duplicates Z: 58 53.841 2.093 0.844 0.699 0.965 0.649 CB 1.597 58 residues pruned to eliminate duplicates Z: 35 42.538 2.088 1.070 0.647 0.941 0.618 CB 1.564 35 residues pruned to eliminate duplicates Z: 59 54.610 2.071 0.889 0.694 0.966 0.741 CB 1.591 59 residues pruned to eliminate duplicates Z: 10 11.755 1.911 0.460 0.674 0.889 0.778 CA 1.346 10 residues pruned to eliminate duplicates Z: 57 56.560 2.119 0.916 0.691 0.964 0.643 CB 1.621 57 residues pruned to eliminate duplicates Z: 35 33.028 2.097 0.803 0.648 0.853 0.647 CB 1.530 24 residues pruned to eliminate duplicates Z: 9 9.983 1.738 0.331 0.864 0.875 0.625 CA 1.279 9 residues pruned to eliminate duplicates Z: 29 32.543 2.066 0.630 0.704 0.964 0.643 CA 1.572 29 residues pruned to eliminate duplicates Z: 58 57.246 2.089 0.895 0.706 0.982 0.614 CB 1.617 58 residues pruned to eliminate duplicates Z: 57 55.046 2.120 0.823 0.689 0.982 0.661 CB 1.630 57 residues pruned to eliminate duplicates Z: 58 56.429 2.099 0.900 0.708 0.965 0.702 CB 1.609 34 residues pruned to eliminate duplicates Z: 10 15.508 1.994 0.688 0.682 1.000 0.556 CA 1.299 10 residues pruned to eliminate duplicates Z: 30 32.676 2.024 0.644 0.691 1.000 0.655 CA 1.531 29 residues pruned to eliminate duplicates Z: 17 26.417 1.996 0.637 0.882 1.000 0.875 CA 1.463 17 residues pruned to eliminate duplicates Z: 58 58.073 2.095 0.929 0.710 0.982 0.737 CB 1.600 58 residues pruned to eliminate duplicates Z: 57 56.720 2.120 0.925 0.703 0.946 0.714 CB 1.631 58 residues pruned to eliminate duplicates Z: 18 24.255 1.854 0.731 0.922 0.941 0.824 CA 1.370 18 residues pruned to eliminate duplicates Z: 58 55.231 2.087 0.829 0.707 0.982 0.702 CA 1.616 58 residues pruned to eliminate duplicates Z: 58 56.321 2.094 0.938 0.709 0.947 0.702 CB 1.605 58 residues pruned to eliminate duplicates Z: 17 31.151 1.950 0.860 0.952 1.000 0.812 CA 1.480 17 residues pruned to eliminate duplicates Z: 58 56.800 2.091 0.941 0.707 0.947 0.702 CB 1.621 58 residues pruned to eliminate duplicates Z: 58 55.805 2.088 0.863 0.705 0.982 0.667 CA 1.605 58 residues pruned to eliminate duplicates Z: 23 28.920 1.962 0.781 0.754 0.909 0.773 CA 1.547 23 residues pruned to eliminate duplicates Z: 57 60.250 2.114 1.013 0.704 0.982 0.679 CB 1.600 57 residues pruned to eliminate duplicates Z: 58 54.961 2.094 0.909 0.696 0.965 0.544 CB 1.578 58 residues pruned to eliminate duplicates Z: 58 53.484 2.093 0.900 0.710 0.930 0.702 CB 1.583 58 residues pruned to eliminate duplicates Z: 59 54.023 2.060 0.896 0.692 0.983 0.569 CB 1.550 59 residues pruned to eliminate duplicates 72 residues left after pruning, divided into chains as follows: A: 17 B: 6 C: 35 D: 14 CC for partial structure against native data = 42.65 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.407, Connect. = 0.764 for dens.mod. cycle 1 = 0.300, Contrast = 0.446, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.523, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.528, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.534, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 455 peaks > 0.5 sigma used to seed fragment search Space for about 97 unique residues taking solvent into account 95 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 42.448 2.337 0.900 0.903 1.000 0.929 CA 1.820 B: 18 29.176 2.138 0.454 0.914 1.000 0.882 CA 1.610 18 residues pruned to eliminate duplicates C: 16 46.799 2.290 1.129 0.923 1.000 0.800 CA 1.741 15 residues pruned to eliminate duplicates D: 17 37.141 2.187 0.796 0.921 0.938 0.500 CA 1.775 E: 17 36.482 2.256 0.769 0.921 0.938 0.625 CA 1.715 16 residues pruned to eliminate duplicates F: 18 25.787 1.879 0.823 0.903 0.941 0.706 CA 1.382 G: 16 46.865 2.337 1.114 0.911 1.000 1.000 CA 1.735 16 residues pruned to eliminate duplicates H: 17 28.528 2.196 0.447 0.922 1.000 0.938 CA 1.579 17 residues pruned to eliminate duplicates I: 16 38.072 2.266 0.837 0.915 0.933 0.333 CA 1.788 17 residues pruned to eliminate duplicates J: 17 26.132 1.928 0.682 0.904 1.000 0.688 CA 1.435 17 residues pruned to eliminate duplicates K: 17 30.340 1.965 0.876 0.895 1.000 0.625 CA 1.475 18 residues pruned to eliminate duplicates L: 17 39.517 2.239 0.989 0.918 1.000 0.625 CB 1.565 17 residues pruned to eliminate duplicates M: 7 7.330 1.952 -0.039 0.869 0.833 0.500 CB 1.398 N: 17 42.269 2.242 0.928 0.924 1.000 0.625 CA 1.717 16 residues pruned to eliminate duplicates O: 16 36.614 2.232 0.781 0.928 1.000 0.467 CA 1.665 16 residues pruned to eliminate duplicates P: 19 32.965 2.123 0.722 0.927 1.000 0.833 CA 1.490 19 residues pruned to eliminate duplicates Q: 18 36.026 2.186 0.745 0.912 0.941 0.824 CA 1.724 17 residues pruned to eliminate duplicates R: 16 22.835 2.117 0.431 0.912 0.933 0.933 CA 1.476 16 residues pruned to eliminate duplicates S: 8 10.405 1.831 0.182 0.808 1.000 0.429 CA 1.390 7 residues pruned to eliminate duplicates T: 18 26.749 1.862 0.836 0.870 1.000 0.765 CA 1.386 18 residues pruned to eliminate duplicates U: 18 31.504 2.110 0.574 0.916 1.000 0.882 CA 1.625 18 residues pruned to eliminate duplicates V: 18 33.667 2.173 0.576 0.934 1.000 0.824 CA 1.663 18 residues pruned to eliminate duplicates W: 9 8.415 1.739 0.203 0.851 0.875 0.500 CA 1.203 9 residues pruned to eliminate duplicates X: 18 27.835 1.877 0.803 0.907 1.000 0.824 CA 1.417 18 residues pruned to eliminate duplicates Y: 7 11.754 1.961 0.117 0.905 1.000 1.000 CB 1.559 7 residues pruned to eliminate duplicates Z: 18 35.836 2.046 0.996 0.877 1.000 0.588 CA 1.545 17 residues pruned to eliminate duplicates Z: 18 35.869 2.151 0.911 0.930 0.941 0.529 CB 1.572 18 residues pruned to eliminate duplicates Z: 16 23.172 1.956 0.670 0.837 0.867 0.733 CA 1.580 16 residues pruned to eliminate duplicates Z: 16 40.002 2.243 0.874 0.927 1.000 0.667 CA 1.722 16 residues pruned to eliminate duplicates Z: 17 47.831 2.246 1.286 0.925 1.000 0.500 CB 1.634 17 residues pruned to eliminate duplicates Z: 7 10.715 2.040 -0.033 0.891 1.000 0.833 CB 1.595 7 residues pruned to eliminate duplicates Z: 46 39.345 2.060 0.742 0.616 0.933 0.667 CA 1.569 24 residues pruned to eliminate duplicates Z: 17 35.595 2.287 0.657 0.901 1.000 0.812 CA 1.676 17 residues pruned to eliminate duplicates Z: 16 23.093 1.962 0.516 0.874 1.000 0.600 CA 1.459 16 residues pruned to eliminate duplicates Z: 18 27.937 2.159 0.608 0.861 0.941 0.941 CA 1.524 18 residues pruned to eliminate duplicates Z: 20 27.017 1.975 0.680 0.896 0.947 0.789 CA 1.412 20 residues pruned to eliminate duplicates Z: 11 23.219 1.982 0.640 0.891 1.000 0.900 CA 1.625 11 residues pruned to eliminate duplicates Z: 18 22.650 1.857 0.566 0.893 1.000 0.765 CA 1.356 18 residues pruned to eliminate duplicates Z: 17 30.031 2.216 0.471 0.906 1.000 0.938 CA 1.639 17 residues pruned to eliminate duplicates Z: 18 28.407 2.170 0.646 0.842 1.000 0.647 CB 1.437 18 residues pruned to eliminate duplicates Z: 16 52.049 2.320 1.303 0.949 1.000 0.533 CA 1.735 16 residues pruned to eliminate duplicates Z: 17 23.449 1.888 0.709 0.931 0.875 0.500 CA 1.451 17 residues pruned to eliminate duplicates Z: 16 54.042 2.327 1.398 0.942 1.000 0.533 CB 1.735 32 residues pruned to eliminate duplicates Z: 17 25.442 1.885 0.692 0.909 0.938 0.875 CA 1.509 17 residues pruned to eliminate duplicates Z: 6 7.841 1.997 -0.160 0.846 1.000 1.000 CA 1.553 Z: 7 7.479 1.673 0.503 0.806 0.833 0.833 CB 1.116 7 residues pruned to eliminate duplicates Z: 17 30.130 1.943 0.851 0.927 1.000 0.750 CA 1.467 17 residues pruned to eliminate duplicates Z: 58 47.479 2.055 0.709 0.689 0.947 0.667 CA 1.590 53 residues pruned to eliminate duplicates Z: 16 30.066 2.016 0.825 0.934 0.933 0.400 CA 1.576 16 residues pruned to eliminate duplicates Z: 16 18.966 1.882 0.472 0.875 0.867 0.533 CB 1.483 16 residues pruned to eliminate duplicates Z: 17 28.915 1.947 0.868 0.910 0.938 0.750 CA 1.503 17 residues pruned to eliminate duplicates Z: 47 38.579 2.042 0.738 0.593 0.978 0.652 CB 1.499 47 residues pruned to eliminate duplicates Z: 58 50.316 2.061 0.819 0.678 0.947 0.684 CB 1.593 58 residues pruned to eliminate duplicates Z: 58 47.154 2.052 0.693 0.688 0.947 0.737 CA 1.598 58 residues pruned to eliminate duplicates Z: 7 7.892 1.697 0.493 0.842 0.833 0.833 CB 1.138 7 residues pruned to eliminate duplicates Z: 18 24.820 1.864 0.576 0.906 1.000 0.882 CA 1.457 18 residues pruned to eliminate duplicates Z: 17 24.655 1.906 0.701 0.872 0.938 0.688 CA 1.477 17 residues pruned to eliminate duplicates Z: 35 39.386 2.090 0.845 0.655 0.971 0.676 CB 1.562 35 residues pruned to eliminate duplicates Z: 6 8.139 1.797 0.579 0.834 0.800 0.800 CB 1.202 6 residues pruned to eliminate duplicates Z: 16 40.275 2.306 1.112 0.923 0.867 0.467 CB 1.732 16 residues pruned to eliminate duplicates Z: 7 10.190 1.607 0.768 0.850 0.833 0.833 CB 1.301 7 residues pruned to eliminate duplicates Z: 7 10.073 1.652 1.006 0.868 0.833 0.833 CB 1.088 7 residues pruned to eliminate duplicates Z: 7 3.284 1.678 0.160 0.217 0.833 0.333 CB 1.153 7 residues pruned to eliminate duplicates Z: 9 7.687 1.775 0.138 0.738 0.875 0.750 CA 1.243 9 residues pruned to eliminate duplicates Z: 47 32.515 1.992 0.700 0.605 0.848 0.630 CB 1.511 47 residues pruned to eliminate duplicates Z: 17 21.500 2.010 0.521 0.848 0.938 0.812 CA 1.392 17 residues pruned to eliminate duplicates Z: 16 31.395 1.996 1.018 0.891 1.000 0.600 CA 1.447 16 residues pruned to eliminate duplicates Z: 35 41.353 2.079 0.883 0.680 0.971 0.676 CA 1.581 35 residues pruned to eliminate duplicates Z: 17 30.737 1.932 0.976 0.886 1.000 0.500 CB 1.452 17 residues pruned to eliminate duplicates Z: 6 12.507 1.880 0.556 0.772 1.000 0.400 CA 1.504 6 residues pruned to eliminate duplicates Z: 58 49.027 2.066 0.773 0.687 0.947 0.789 CA 1.577 58 residues pruned to eliminate duplicates Z: 54 46.566 2.076 0.777 0.652 0.981 0.660 CA 1.535 54 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 34.186 2.293 0.721 0.909 0.933 0.733 CA 1.701 16 residues pruned to eliminate duplicates Z: 17 37.953 2.306 0.711 0.887 1.000 0.625 CA 1.733 17 residues pruned to eliminate duplicates Z: 18 29.114 2.194 0.728 0.819 0.882 0.412 CA 1.600 18 residues pruned to eliminate duplicates Z: 20 30.439 2.132 0.691 0.786 0.947 0.421 CA 1.589 20 residues pruned to eliminate duplicates Z: 19 34.993 2.176 0.686 0.832 1.000 0.389 CB 1.687 19 residues pruned to eliminate duplicates Z: 18 37.051 2.219 0.855 0.816 1.000 0.588 CA 1.660 18 residues pruned to eliminate duplicates Z: 19 39.860 2.204 0.848 0.824 1.000 0.500 CA 1.743 19 residues pruned to eliminate duplicates Z: 16 39.832 2.294 0.924 0.908 0.933 0.400 CA 1.773 16 residues pruned to eliminate duplicates Z: 42 43.971 2.097 0.880 0.660 0.951 0.585 CB 1.579 42 residues pruned to eliminate duplicates Z: 19 32.065 2.160 0.820 0.780 0.944 0.333 CA 1.590 19 residues pruned to eliminate duplicates Z: 20 33.453 2.125 0.907 0.779 0.947 0.421 CA 1.563 20 residues pruned to eliminate duplicates Z: 18 39.866 2.246 0.856 0.828 1.000 0.529 CA 1.746 18 residues pruned to eliminate duplicates Z: 46 39.111 1.993 0.864 0.645 0.933 0.444 CB 1.469 46 residues pruned to eliminate duplicates Z: 19 34.710 2.194 0.845 0.833 0.944 0.667 CA 1.605 19 residues pruned to eliminate duplicates Z: 20 30.206 2.111 0.783 0.784 0.947 0.474 CA 1.513 20 residues pruned to eliminate duplicates Z: 58 47.695 2.076 0.728 0.687 0.912 0.702 CB 1.626 58 residues pruned to eliminate duplicates Z: 58 47.311 2.066 0.692 0.697 0.930 0.737 CB 1.610 58 residues pruned to eliminate duplicates Z: 58 49.040 2.079 0.794 0.696 0.895 0.719 CB 1.627 58 residues pruned to eliminate duplicates Z: 58 50.342 2.085 0.744 0.689 0.965 0.684 CA 1.599 58 residues pruned to eliminate duplicates Z: 58 52.646 2.084 0.835 0.696 0.947 0.667 CA 1.610 58 residues pruned to eliminate duplicates Z: 58 50.920 2.081 0.820 0.690 0.930 0.667 CB 1.609 58 residues pruned to eliminate duplicates Z: 17 15.486 2.007 0.404 0.481 0.938 0.500 CA 1.495 17 residues pruned to eliminate duplicates Z: 57 47.213 2.079 0.697 0.675 0.964 0.696 CA 1.579 57 residues pruned to eliminate duplicates Z: 43 41.834 2.049 0.785 0.647 0.976 0.738 CA 1.576 43 residues pruned to eliminate duplicates Z: 9 12.877 1.722 0.506 0.813 1.000 0.750 CA 1.337 9 residues pruned to eliminate duplicates Z: 48 40.905 2.044 0.777 0.600 0.957 0.574 CB 1.560 48 residues pruned to eliminate duplicates Z: 58 49.578 2.058 0.822 0.685 0.930 0.702 CA 1.590 58 residues pruned to eliminate duplicates Z: 57 53.148 2.101 0.858 0.687 0.946 0.643 CB 1.619 57 residues pruned to eliminate duplicates Z: 9 13.759 1.869 0.554 0.657 1.000 0.875 CB 1.448 9 residues pruned to eliminate duplicates Z: 36 36.458 2.096 0.750 0.685 0.914 0.657 CA 1.551 36 residues pruned to eliminate duplicates Z: 35 25.327 2.004 0.788 0.589 0.794 0.647 CA 1.402 35 residues pruned to eliminate duplicates Z: 51 50.037 2.098 0.877 0.701 0.940 0.660 CA 1.592 51 residues pruned to eliminate duplicates Z: 58 40.101 2.034 0.650 0.671 0.895 0.772 CA 1.511 58 residues pruned to eliminate duplicates Z: 58 49.424 2.083 0.771 0.684 0.930 0.649 CB 1.612 58 residues pruned to eliminate duplicates Z: 58 49.712 2.058 0.775 0.681 0.947 0.719 CA 1.611 58 residues pruned to eliminate duplicates Z: 58 48.327 2.080 0.761 0.671 0.912 0.702 CB 1.636 58 residues pruned to eliminate duplicates Z: 60 44.756 2.023 0.745 0.664 0.898 0.712 CA 1.579 60 residues pruned to eliminate duplicates Z: 58 47.741 2.070 0.685 0.677 0.947 0.737 CA 1.626 58 residues pruned to eliminate duplicates Z: 36 36.141 2.078 0.764 0.672 0.914 0.743 CA 1.556 36 residues pruned to eliminate duplicates Z: 58 45.699 2.060 0.680 0.685 0.947 0.789 CA 1.557 58 residues pruned to eliminate duplicates Z: 58 52.106 2.080 0.792 0.700 0.965 0.719 CA 1.599 58 residues pruned to eliminate duplicates Z: 57 49.126 2.091 0.741 0.665 0.946 0.732 CB 1.635 57 residues pruned to eliminate duplicates Z: 33 31.267 2.060 0.662 0.668 0.938 0.812 CA 1.475 33 residues pruned to eliminate duplicates Z: 59 46.681 2.058 0.726 0.667 0.931 0.724 CA 1.588 59 residues pruned to eliminate duplicates Z: 48 36.387 2.046 0.744 0.571 0.894 0.681 CB 1.554 48 residues pruned to eliminate duplicates Z: 58 47.338 2.072 0.728 0.695 0.912 0.754 CA 1.606 58 residues pruned to eliminate duplicates Z: 48 40.301 2.054 0.781 0.584 0.957 0.638 CB 1.549 48 residues pruned to eliminate duplicates Z: 17 42.701 2.298 0.961 0.918 1.000 0.688 CB 1.671 17 residues pruned to eliminate duplicates Z: 35 39.111 2.094 0.903 0.665 0.912 0.735 CB 1.585 35 residues pruned to eliminate duplicates Z: 17 42.346 2.273 1.014 0.920 1.000 0.688 CB 1.629 17 residues pruned to eliminate duplicates Z: 47 38.826 2.058 0.777 0.586 0.935 0.543 CB 1.542 47 residues pruned to eliminate duplicates Z: 58 53.409 2.080 0.813 0.699 0.965 0.684 CB 1.621 58 residues pruned to eliminate duplicates Z: 59 46.074 2.043 0.732 0.674 0.948 0.690 CA 1.537 59 residues pruned to eliminate duplicates Z: 59 46.990 2.046 0.725 0.687 0.948 0.655 CA 1.553 59 residues pruned to eliminate duplicates Z: 59 48.556 2.040 0.807 0.673 0.948 0.672 CA 1.556 59 residues pruned to eliminate duplicates Z: 58 52.208 2.068 0.844 0.693 0.947 0.649 CA 1.605 58 residues pruned to eliminate duplicates Z: 29 30.184 2.038 0.613 0.708 0.929 0.714 CA 1.548 29 residues pruned to eliminate duplicates Z: 30 30.040 2.025 0.621 0.656 0.966 0.724 CA 1.522 30 residues pruned to eliminate duplicates Z: 58 51.235 2.079 0.744 0.713 0.965 0.702 CA 1.599 58 residues pruned to eliminate duplicates Z: 58 48.272 2.071 0.719 0.686 0.947 0.684 CA 1.598 58 residues pruned to eliminate duplicates Z: 16 30.786 2.005 0.961 0.902 1.000 0.867 CA 1.442 16 residues pruned to eliminate duplicates Z: 30 31.691 1.986 0.652 0.702 0.966 0.586 CA 1.545 30 residues pruned to eliminate duplicates Z: 58 51.073 2.075 0.840 0.694 0.930 0.649 CA 1.595 58 residues pruned to eliminate duplicates Z: 59 50.742 2.049 0.761 0.694 0.966 0.517 CB 1.602 59 residues pruned to eliminate duplicates 78 residues left after pruning, divided into chains as follows: A: 20 B: 58 CC for partial structure against native data = 46.92 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.397, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.439, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.524, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.529, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.540, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.545, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.551, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 467 peaks > 0.5 sigma used to seed fragment search Space for about 97 unique residues taking solvent into account 91 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 33.687 2.215 0.796 0.908 1.000 0.786 CB 1.607 B: 17 23.603 2.222 0.375 0.860 0.938 0.875 CA 1.515 17 residues pruned to eliminate duplicates C: 16 35.097 2.157 1.019 0.918 0.867 0.667 CA 1.693 D: 17 26.945 1.981 0.696 0.904 1.000 0.938 CA 1.428 E: 19 32.834 2.112 0.669 0.848 1.000 0.556 CA 1.628 18 residues pruned to eliminate duplicates F: 16 39.899 2.258 0.829 0.933 1.000 0.600 CA 1.741 18 residues pruned to eliminate duplicates G: 18 38.525 2.239 0.931 0.885 1.000 0.706 CB 1.560 15 residues pruned to eliminate duplicates H: 16 39.707 2.311 0.942 0.896 1.000 0.800 CA 1.637 16 residues pruned to eliminate duplicates I: 16 33.215 2.250 0.646 0.925 1.000 0.867 CA 1.624 16 residues pruned to eliminate duplicates J: 16 43.890 2.253 1.005 0.939 1.000 0.600 CA 1.743 16 residues pruned to eliminate duplicates K: 17 22.973 1.885 0.609 0.877 1.000 0.812 CA 1.375 17 residues pruned to eliminate duplicates L: 18 32.394 2.187 0.703 0.877 1.000 0.706 CA 1.532 18 residues pruned to eliminate duplicates M: 18 24.438 2.150 0.334 0.901 1.000 0.882 CA 1.476 15 residues pruned to eliminate duplicates N: 16 34.226 2.258 0.749 0.918 1.000 0.733 CB 1.578 16 residues pruned to eliminate duplicates O: 7 8.954 1.940 -0.086 0.882 1.000 0.667 CB 1.492 P: 18 34.144 2.107 0.853 0.915 0.941 0.353 CA 1.593 18 residues pruned to eliminate duplicates Q: 7 7.815 1.942 -0.002 0.859 0.833 0.667 CB 1.454 7 residues pruned to eliminate duplicates R: 18 35.497 2.212 1.052 0.861 0.941 0.529 CB 1.480 18 residues pruned to eliminate duplicates S: 18 36.964 2.166 0.931 0.901 0.941 0.706 CB 1.625 18 residues pruned to eliminate duplicates T: 17 31.021 1.935 0.824 0.913 1.000 0.750 CA 1.555 17 residues pruned to eliminate duplicates U: 7 10.006 1.953 0.037 0.883 1.000 0.667 CB 1.458 7 residues pruned to eliminate duplicates V: 18 32.262 2.128 1.041 0.855 0.882 0.588 CA 1.507 18 residues pruned to eliminate duplicates W: 16 43.623 2.298 1.066 0.898 1.000 0.467 CA 1.696 17 residues pruned to eliminate duplicates X: 8 9.089 1.821 0.288 0.840 0.857 0.429 CA 1.276 7 residues pruned to eliminate duplicates Y: 16 30.046 1.975 0.973 0.896 0.933 0.733 CA 1.528 16 residues pruned to eliminate duplicates Z: 16 37.294 2.131 0.864 0.903 1.000 0.533 CA 1.728 16 residues pruned to eliminate duplicates Z: 7 6.772 1.913 -0.125 0.842 0.833 0.667 CB 1.476 7 residues pruned to eliminate duplicates Z: 16 34.529 2.241 0.686 0.951 1.000 0.733 CA 1.626 16 residues pruned to eliminate duplicates Z: 16 24.083 2.184 0.367 0.900 1.000 0.867 CA 1.488 16 residues pruned to eliminate duplicates Z: 17 27.018 1.965 0.843 0.850 0.875 0.750 CA 1.580 17 residues pruned to eliminate duplicates Z: 18 24.476 1.777 0.779 0.883 1.000 0.706 CB 1.357 17 residues pruned to eliminate duplicates Z: 15 24.206 1.904 0.868 0.885 0.929 0.643 CA 1.415 15 residues pruned to eliminate duplicates Z: 18 33.631 2.136 0.911 0.905 0.941 0.588 CA 1.512 18 residues pruned to eliminate duplicates Z: 18 23.181 1.894 0.669 0.877 0.941 0.706 CA 1.373 18 residues pruned to eliminate duplicates Z: 17 22.631 1.941 0.596 0.888 1.000 0.750 CA 1.316 17 residues pruned to eliminate duplicates Z: 17 29.818 1.939 0.773 0.935 1.000 0.688 CA 1.511 17 residues pruned to eliminate duplicates Z: 16 37.629 2.110 0.955 0.913 1.000 0.533 CA 1.667 16 residues pruned to eliminate duplicates Z: 17 45.160 2.250 1.201 0.900 1.000 0.375 CB 1.628 18 residues pruned to eliminate duplicates Z: 8 12.123 1.863 0.393 0.813 1.000 0.429 CA 1.345 8 residues pruned to eliminate duplicates Z: 7 9.023 1.788 0.448 0.838 0.833 0.833 CB 1.276 Z: 16 26.672 2.173 0.452 0.878 0.933 0.467 CA 1.697 16 residues pruned to eliminate duplicates Z: 18 28.438 1.942 0.925 0.852 0.941 0.647 CA 1.450 19 residues pruned to eliminate duplicates Z: 18 35.182 2.159 0.791 0.916 1.000 0.471 CA 1.559 18 residues pruned to eliminate duplicates Z: 7 10.938 1.764 0.517 0.846 1.000 0.667 CB 1.240 7 residues pruned to eliminate duplicates Z: 17 26.978 1.959 0.835 0.895 0.938 0.375 CA 1.435 17 residues pruned to eliminate duplicates Z: 16 34.472 2.301 0.687 0.903 1.000 0.933 CA 1.634 16 residues pruned to eliminate duplicates Z: 7 7.871 1.755 0.368 0.848 0.833 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 19 27.217 2.094 0.498 0.882 0.944 0.889 CA 1.566 19 residues pruned to eliminate duplicates Z: 18 41.050 2.178 1.132 0.935 0.941 0.529 CA 1.588 18 residues pruned to eliminate duplicates Z: 58 49.436 2.094 0.741 0.690 0.930 0.719 CA 1.623 48 residues pruned to eliminate duplicates Z: 46 36.147 2.008 0.682 0.634 0.933 0.533 CB 1.507 46 residues pruned to eliminate duplicates Z: 29 28.225 2.029 0.486 0.674 0.964 0.679 CA 1.562 29 residues pruned to eliminate duplicates Z: 17 36.268 2.254 0.789 0.923 1.000 0.562 CB 1.581 17 residues pruned to eliminate duplicates Z: 19 27.351 2.037 0.664 0.922 0.944 0.833 CA 1.416 19 residues pruned to eliminate duplicates Z: 17 39.317 2.159 1.017 0.935 1.000 0.500 CB 1.572 17 residues pruned to eliminate duplicates Z: 17 44.059 2.263 1.100 0.933 1.000 0.562 CB 1.618 17 residues pruned to eliminate duplicates Z: 58 47.231 2.088 0.707 0.693 0.930 0.684 CA 1.582 58 residues pruned to eliminate duplicates Z: 35 35.649 2.087 0.757 0.656 0.912 0.647 CA 1.581 35 residues pruned to eliminate duplicates Z: 17 29.905 1.962 0.858 0.919 1.000 0.625 CA 1.445 17 residues pruned to eliminate duplicates Z: 17 25.636 1.928 0.893 0.887 0.938 0.312 CA 1.350 17 residues pruned to eliminate duplicates Z: 56 47.996 2.063 0.761 0.684 0.945 0.691 CA 1.591 56 residues pruned to eliminate duplicates Z: 58 49.447 2.084 0.753 0.693 0.947 0.702 CA 1.586 58 residues pruned to eliminate duplicates Z: 9 5.493 1.519 0.390 0.399 0.875 0.375 CB 1.169 Z: 14 9.136 1.401 0.703 0.775 0.846 0.538 CB 0.985 14 residues pruned to eliminate duplicates Z: 17 22.226 1.979 0.555 0.871 0.938 0.875 CA 1.405 17 residues pruned to eliminate duplicates Z: 7 9.026 1.637 0.806 0.770 1.000 0.667 N 0.982 7 residues pruned to eliminate duplicates Z: 8 12.302 1.854 0.560 0.833 1.000 0.857 CA 1.206 8 residues pruned to eliminate duplicates Z: 6 3.642 1.672 0.634 0.796 1.000 0.800 CB 0.460 6 residues pruned to eliminate duplicates Z: 8 12.020 1.821 0.411 0.876 1.000 1.000 CA 1.285 8 residues pruned to eliminate duplicates Z: 20 24.606 1.996 0.548 0.871 0.947 0.842 CA 1.406 20 residues pruned to eliminate duplicates Z: 24 20.823 1.920 0.706 0.503 0.870 0.478 CA 1.521 24 residues pruned to eliminate duplicates Z: 16 25.115 1.953 0.565 0.898 1.000 0.400 CA 1.518 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 32.903 2.184 0.642 0.830 1.000 0.722 CA 1.626 19 residues pruned to eliminate duplicates Z: 22 25.956 2.083 0.586 0.744 0.905 0.667 CA 1.523 22 residues pruned to eliminate duplicates Z: 46 40.242 2.049 0.732 0.654 0.933 0.600 CB 1.569 64 residues pruned to eliminate duplicates Z: 21 32.771 2.131 0.688 0.775 1.000 0.500 CA 1.598 Z: 17 30.397 2.156 0.637 0.901 1.000 0.438 CA 1.537 17 residues pruned to eliminate duplicates Z: 19 35.201 2.222 0.672 0.818 1.000 0.389 CA 1.695 21 residues pruned to eliminate duplicates Z: 17 32.190 2.193 0.775 0.846 0.938 0.500 CA 1.638 17 residues pruned to eliminate duplicates Z: 43 43.065 2.094 0.870 0.664 0.905 0.595 CB 1.612 62 residues pruned to eliminate duplicates Z: 18 40.077 2.253 0.872 0.827 1.000 0.471 CA 1.738 Z: 15 40.251 2.262 0.988 0.911 1.000 0.357 CA 1.695 15 residues pruned to eliminate duplicates Z: 21 33.800 2.038 0.918 0.738 0.950 0.250 CA 1.644 21 residues pruned to eliminate duplicates Z: 19 33.718 2.100 0.844 0.863 0.944 0.389 CA 1.594 19 residues pruned to eliminate duplicates Z: 18 35.343 2.221 0.728 0.825 1.000 0.412 CB 1.686 18 residues pruned to eliminate duplicates Z: 19 35.231 2.169 0.849 0.829 1.000 0.500 CB 1.559 18 residues pruned to eliminate duplicates Z: 19 28.840 2.018 0.890 0.887 0.889 0.389 CA 1.445 19 residues pruned to eliminate duplicates Z: 21 34.129 2.151 0.811 0.779 0.950 0.600 CA 1.612 21 residues pruned to eliminate duplicates Z: 18 41.625 2.213 0.949 0.910 1.000 0.412 CA 1.660 20 residues pruned to eliminate duplicates Z: 18 40.017 2.201 0.843 0.927 1.000 0.471 CA 1.677 18 residues pruned to eliminate duplicates Z: 56 38.656 2.021 0.603 0.642 0.927 0.655 CA 1.520 56 residues pruned to eliminate duplicates Z: 37 35.520 2.035 0.818 0.620 0.917 0.806 CB 1.558 37 residues pruned to eliminate duplicates Z: 58 50.514 2.090 0.775 0.693 0.947 0.684 CA 1.595 58 residues pruned to eliminate duplicates Z: 57 50.080 2.093 0.769 0.669 0.946 0.679 CA 1.634 57 residues pruned to eliminate duplicates Z: 58 48.652 2.079 0.690 0.698 0.965 0.737 CA 1.587 58 residues pruned to eliminate duplicates Z: 58 51.492 2.090 0.759 0.701 0.965 0.772 CA 1.600 58 residues pruned to eliminate duplicates Z: 7 11.058 1.813 0.610 0.531 1.000 0.667 N 1.500 7 residues pruned to eliminate duplicates Z: 43 38.853 2.077 0.638 0.654 0.952 0.738 CA 1.604 43 residues pruned to eliminate duplicates Z: 58 53.217 2.079 0.832 0.688 0.982 0.649 CA 1.586 58 residues pruned to eliminate duplicates Z: 8 11.133 1.572 1.057 0.810 0.857 0.714 CB 1.159 8 residues pruned to eliminate duplicates Z: 58 50.012 2.083 0.789 0.687 0.947 0.737 CA 1.580 58 residues pruned to eliminate duplicates Z: 58 49.634 2.096 0.754 0.694 0.930 0.667 CA 1.610 58 residues pruned to eliminate duplicates Z: 59 51.599 2.062 0.831 0.682 0.948 0.707 CA 1.601 59 residues pruned to eliminate duplicates Z: 58 53.282 2.088 0.790 0.713 0.965 0.754 CA 1.613 58 residues pruned to eliminate duplicates Z: 58 49.517 2.089 0.727 0.686 0.947 0.684 CA 1.618 58 residues pruned to eliminate duplicates Z: 17 38.992 2.283 0.796 0.922 1.000 0.562 CB 1.672 17 residues pruned to eliminate duplicates Z: 58 51.347 2.084 0.800 0.695 0.947 0.702 CA 1.602 58 residues pruned to eliminate duplicates Z: 18 34.306 2.218 0.901 0.861 0.941 0.529 CB 1.541 18 residues pruned to eliminate duplicates Z: 58 53.467 2.091 0.809 0.691 0.965 0.719 CA 1.628 58 residues pruned to eliminate duplicates Z: 58 49.349 2.083 0.767 0.688 0.947 0.719 CA 1.578 58 residues pruned to eliminate duplicates Z: 58 48.458 2.072 0.754 0.688 0.930 0.702 CA 1.599 58 residues pruned to eliminate duplicates Z: 58 48.488 2.082 0.785 0.682 0.912 0.632 CA 1.602 58 residues pruned to eliminate duplicates Z: 58 48.252 2.073 0.778 0.694 0.912 0.684 CA 1.591 58 residues pruned to eliminate duplicates Z: 58 51.296 2.086 0.778 0.693 0.947 0.684 CA 1.622 58 residues pruned to eliminate duplicates Z: 45 37.329 2.066 0.807 0.618 0.864 0.614 CB 1.561 45 residues pruned to eliminate duplicates Z: 30 42.922 2.139 0.973 0.696 0.966 0.517 CB 1.635 30 residues pruned to eliminate duplicates Z: 58 49.479 2.085 0.773 0.680 0.930 0.526 CB 1.616 58 residues pruned to eliminate duplicates Z: 59 47.580 2.055 0.759 0.673 0.914 0.655 CA 1.612 59 residues pruned to eliminate duplicates Z: 58 48.493 2.082 0.771 0.678 0.912 0.579 CB 1.622 58 residues pruned to eliminate duplicates Z: 58 48.275 2.081 0.769 0.678 0.930 0.754 CA 1.586 58 residues pruned to eliminate duplicates Z: 58 52.557 2.093 0.819 0.687 0.965 0.702 CA 1.597 58 residues pruned to eliminate duplicates Z: 54 40.292 2.024 0.663 0.607 0.943 0.660 CA 1.575 54 residues pruned to eliminate duplicates Z: 58 50.239 2.088 0.777 0.702 0.947 0.561 CA 1.575 58 residues pruned to eliminate duplicates Z: 57 52.538 2.105 0.796 0.696 0.964 0.661 CA 1.610 57 residues pruned to eliminate duplicates Z: 59 44.352 2.047 0.714 0.675 0.914 0.586 CA 1.546 59 residues pruned to eliminate duplicates Z: 58 51.541 2.098 0.754 0.703 0.947 0.737 CA 1.629 58 residues pruned to eliminate duplicates Z: 14 10.892 1.855 0.328 0.551 0.846 0.538 CA 1.379 14 residues pruned to eliminate duplicates Z: 59 47.657 2.062 0.651 0.695 0.983 0.638 CA 1.566 59 residues pruned to eliminate duplicates Z: 58 48.449 2.091 0.683 0.704 0.947 0.684 CA 1.598 58 residues pruned to eliminate duplicates Z: 58 48.437 2.094 0.735 0.692 0.930 0.649 CA 1.594 58 residues pruned to eliminate duplicates Z: 58 51.256 2.089 0.795 0.691 0.947 0.667 CA 1.604 58 residues pruned to eliminate duplicates Z: 46 38.564 2.083 0.709 0.622 0.911 0.600 CB 1.579 46 residues pruned to eliminate duplicates Z: 57 46.209 2.096 0.661 0.702 0.929 0.679 CA 1.589 57 residues pruned to eliminate duplicates Z: 29 28.694 2.031 0.510 0.714 0.964 0.571 CA 1.510 29 residues pruned to eliminate duplicates Z: 59 48.795 2.057 0.762 0.684 0.966 0.741 CA 1.547 59 residues pruned to eliminate duplicates Z: 56 53.099 2.118 0.821 0.687 0.982 0.673 CA 1.593 56 residues pruned to eliminate duplicates Z: 58 54.292 2.087 0.880 0.705 0.947 0.684 CA 1.605 58 residues pruned to eliminate duplicates Z: 17 27.077 1.922 0.698 0.875 1.000 0.625 CB 1.508 17 residues pruned to eliminate duplicates Z: 58 49.176 2.090 0.685 0.707 0.965 0.632 CA 1.588 58 residues pruned to eliminate duplicates Z: 29 31.616 2.041 0.558 0.720 1.000 0.571 CA 1.540 29 residues pruned to eliminate duplicates Z: 58 51.923 2.088 0.758 0.685 0.965 0.561 CA 1.638 58 residues pruned to eliminate duplicates Z: 59 51.533 2.070 0.823 0.685 0.948 0.603 CA 1.596 59 residues pruned to eliminate duplicates Z: 16 26.694 2.005 0.874 0.879 0.933 0.600 CA 1.425 16 residues pruned to eliminate duplicates Z: 58 52.155 2.084 0.820 0.707 0.947 0.632 CA 1.593 58 residues pruned to eliminate duplicates Z: 58 52.038 2.073 0.815 0.699 0.947 0.474 CB 1.613 58 residues pruned to eliminate duplicates Z: 18 28.490 1.893 0.972 0.887 0.941 0.471 CA 1.418 18 residues pruned to eliminate duplicates 75 residues left after pruning, divided into chains as follows: A: 17 B: 58 CC for partial structure against native data = 45.37 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.399, Connect. = 0.764 for dens.mod. cycle 1 = 0.301, Contrast = 0.440, Connect. = 0.783 for dens.mod. cycle 2 = 0.301, Contrast = 0.527, Connect. = 0.811 for dens.mod. cycle 3 = 0.301, Contrast = 0.530, Connect. = 0.812 for dens.mod. cycle 4 = 0.301, Contrast = 0.537, Connect. = 0.811 for dens.mod. cycle 5 = 0.301, Contrast = 0.540, Connect. = 0.812 for dens.mod. cycle 6 = 0.301, Contrast = 0.543, Connect. = 0.812 for dens.mod. cycle 7 = 0.301, Contrast = 0.546, Connect. = 0.814 for dens.mod. cycle 8 = 0.301, Contrast = 0.549, Connect. = 0.813 for dens.mod. cycle 9 = 0.301, Contrast = 0.551, Connect. = 0.815 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.39 - 3.45 - 3.00 - 2.71 - 2.51 - 2.36 - 2.24 - 2.13 - 2.04 - 1.95 0.743 0.696 0.605 0.621 0.675 0.650 0.597 0.613 0.519 0.467 0.872 0.863 0.759 0.753 0.809 0.775 0.714 0.734 0.658 0.575 N 662 657 660 689 659 652 658 694 611 635 Estimated mean FOM = 0.620 Pseudo-free CC = 64.19 % Best trace (cycle 3 with CC 46.92%) was saved as ./1vku-1.9-parrot-noncs/1vku-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 0.8 - FFTs and peak-searches 5.2 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 193.1 - Tripeptide search 1761.2 - Chain tracing 0.0 - NCS analysis 1.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:08:50 Total time: 1961.77 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 32.85 Used memory is bytes: 19259432